(2R,3R)-oxirane-2,3-dicarboxylate

C4H2O5-2 — CID 7172291

IUPAC(2R,3R)-oxirane-2,3-dicarboxylate
SMILESO=C([O-])[C@@H]1O[C@H]1C(=O)[O-]
InChIInChI=1S/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/t1-,2-/m1/s1
InChIKeyDCEMCPAKSGRHCN-JCYAYHJZSA-L
MW130.05 g/mol
LogP-3.75
Rot. Bonds2

About (2R,3R)-oxirane-2,3-dicarboxylate

(2R,3R)-oxirane-2,3-dicarboxylate (PubChem CID 7172291) has the molecular formula C4H2O5-2 and a molecular weight of 130.05 g/mol. Its IUPAC name is (2R,3R)-oxirane-2,3-dicarboxylate.

Molecular Properties

Compound Name(2R,3R)-oxirane-2,3-dicarboxylate
PubChem CID7172291
Molecular FormulaC4H2O5-2
Molecular Weight130.05 g/mol
Exact Mass129.99
IUPAC Name(2R,3R)-oxirane-2,3-dicarboxylate
SMILESO=C([O-])[C@@H]1O[C@H]1C(=O)[O-]
InChIInChI=1S/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/t1-,2-/m1/s1
InChIKeyDCEMCPAKSGRHCN-JCYAYHJZSA-L
XLogP-3.75
TPSA92.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.05
LogP ≤ 5-3.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-oxirane-2,3-dicarboxylate?
The IUPAC name of (2R,3R)-oxirane-2,3-dicarboxylate (CID 7172291) is (2R,3R)-oxirane-2,3-dicarboxylate.
What is the SMILES notation for (2R,3R)-oxirane-2,3-dicarboxylate?
The canonical SMILES for (2R,3R)-oxirane-2,3-dicarboxylate is O=C([O-])[C@@H]1O[C@H]1C(=O)[O-].
What is the InChIKey of (2R,3R)-oxirane-2,3-dicarboxylate?
The InChIKey is DCEMCPAKSGRHCN-JCYAYHJZSA-L. The full InChI is InChI=1S/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/t1-,2-/m1/s1.
What are the key properties of (2R,3R)-oxirane-2,3-dicarboxylate?
(2R,3R)-oxirane-2,3-dicarboxylate has a molecular weight of 130.05 g/mol, XLogP of -3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-oxirane-2,3-dicarboxylate is sourced from PubChem (CID 7172291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).